Downfolding the Molecular Hamiltonian Matrix using Quantum Community Detection. - Susan M. Mniszewski; Pavel A. Dub; Sergei Tretiak; Petr M. Anisimov; Yu Zhang 010; Christian F. A. Negre (CoRR, 2020)

Adaptive shot allocation for fast convergence in variational quantum algorithms. - Andi Gu; Angus Lowe; Pavel A. Dub; Patrick J. Coles; Andrew Arrasmith (CoRR, 2021)

Performance Analysis of CP2K Code for Ab Initio Molecular Dynamics. - Dewi Yokelson; Nikolay V. Tkachenko; Robert Robey; Ying Wai Li; Pavel A. Dub (CoRR, 2021)

Molecular Dynamics on Quantum Annealers. - Igor Gayday; Dmitri Babikov; Alexander Teplukhin; Brian K. Kendrick; Susan M. Mniszewski; Yu Zhang 010; Sergei Tretiak; Pavel A. Dub (CoRR, 2021)

Performance Analysis of CP2K Code for Ab Initio Molecular Dynamics on CPUs and GPUs. - Dewi Yokelson; Nikolay V. Tkachenko; Robert Robey; Ying Wai Li; Pavel A. Dub (J. Chem. Inf. Model., 2022)